(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H20N4O4 — CID 9141982

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H20N4O4/c1-3-15-16(12(2)25-18-15)17(22)20-10-8-19(9-11-20)13-4-6-14(7-5-13)21(23)24/h4-7H,3,8-11H2,1-2H3
InChIKeyVBMHDAPRMMKHBK-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.42
Rot. Bonds4

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9141982) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9141982
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H20N4O4/c1-3-15-16(12(2)25-18-15)17(22)20-10-8-19(9-11-20)13-4-6-14(7-5-13)21(23)24/h4-7H,3,8-11H2,1-2H3
InChIKeyVBMHDAPRMMKHBK-UHFFFAOYSA-N
XLogP2.42
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 9141982) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is VBMHDAPRMMKHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-15-16(12(2)25-18-15)17(22)20-10-8-19(9-11-20)13-4-6-14(7-5-13)21(23)24/h4-7H,3,8-11H2,1-2H3.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9141982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).